GENERAL INFO

Title: 000256827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.352851633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 -0.2394 0.8982 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4425 -81.1291 -89.4347 0.3096 4.1558 7.4262

JOB |

Energies

Energy Value Units
SCF Done: -648.352810119 Eh
Zero-point correction 0.215275 Eh
Thermal correction to Energy 0.228547 Eh
Thermal correction to Enthalpy 0.229491 Eh
Thermal correction to Gibbs Free Energy 0.173563 Eh
Sum of electronic and zero-point Energies -648.137535 Eh
Sum of electronic and thermal Energies -648.124263 Eh
Sum of electronic and thermal Enthalpies -648.123319 Eh
Sum of electronic and thermal Free Energies -648.179247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9686 0.1697 0.7177 3.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3886 -77.1150 -92.8662 1.4428 3.2518 2.5767

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